UCSF

ZINC01410329

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 17th, 2004 18 No

Popular Name: 3-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)-2-oxopiperidine; EM 136; LS-109511; N-(2-Oxo-3-piperidyl)phthalimide; Phthalimide, N-(2-oxo-3-piperidyl)- 3-(1,3-Dihydro-1,3-dioxo-2H-isoi…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.02 3.38 -15.64 1 5 0 68 244.25 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-3-E Cyclooxygenase-1 (cluster #3 Of 6), Eukaryotic Eukaryotes 850 0.47 Binding ≤ 10μM
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 1210 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 850 0.47 Binding ≤ 1μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 850 0.47 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 1210 0.46 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
COX reactions
Nicotinamide salvaging
Synthesis of 15-eicosatetraenoic acid derivatives
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

Analogs ( Draw Identity 99% 90% 80% 70% )